InterpretMSSpectrum: Interpreting High Resolution GC-APCI-MS Spectra

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A deconvoluted mass spectrum (mass*intensity pairs) from Tri-Methyl-Silyl-derivatized GC-APCI-MS (Gas Chromatography-Atmospheric Pressure Chemical Ionization-Mass Spectrometry) data can be read, evaluated and plotted in an informative fashion. The main purpose is to identify the causal metabolite or more precisely the sum formula of the molecular peak within the spectrum.

Author
Jan Lisec [aut, cre]
Date of publication
2016-09-06 10:04:39
Maintainer
Jan Lisec <jan.lisec@charite.de>
License
GPL-3
Version
0.83
URLs

View on CRAN

Man pages

CountChemicalElements
CountChemicalElements.
DetermineIsomainPeaks
DetermineIsomainPeaks.
GetGroupFactor
GetGroupFactor.
GetIsotopeDistribution
GetIsotopeDistribution.
InterpretMSSpectrum
Interpreting GC-APCI-MS data.
is.subformula
is.subformula.
mScore
mScore.
neutral_losses
neutral_losses
PlausibleFormula
PlausibleFormula.
PlotSpec
Plot Mass Spectrum.
RestrictByTypicalLosses
RestrictByTypicalLosses.
ScoreFormulaCombination
ScoreFormulaCombination.
test_spectrum
test_spectrum

Files in this package

InterpretMSSpectrum
InterpretMSSpectrum/NAMESPACE
InterpretMSSpectrum/data
InterpretMSSpectrum/data/test_spectrum.rda
InterpretMSSpectrum/data/neutral_losses.rda
InterpretMSSpectrum/R
InterpretMSSpectrum/R/PlausibleFormula.R
InterpretMSSpectrum/R/GetGroupFactor.R
InterpretMSSpectrum/R/CountChemicalElements.R
InterpretMSSpectrum/R/mScore.R
InterpretMSSpectrum/R/GetIsotopeDistribution.R
InterpretMSSpectrum/R/InterpretMSSpectrum.R
InterpretMSSpectrum/R/PlotSpec.R
InterpretMSSpectrum/R/is.subformula.R
InterpretMSSpectrum/R/DetermineIsomainPeaks.R
InterpretMSSpectrum/R/RestrictByTypicalLosses.R
InterpretMSSpectrum/R/ScoreFormulaCombination.R
InterpretMSSpectrum/MD5
InterpretMSSpectrum/DESCRIPTION
InterpretMSSpectrum/man
InterpretMSSpectrum/man/ScoreFormulaCombination.Rd
InterpretMSSpectrum/man/CountChemicalElements.Rd
InterpretMSSpectrum/man/PlotSpec.Rd
InterpretMSSpectrum/man/mScore.Rd
InterpretMSSpectrum/man/PlausibleFormula.Rd
InterpretMSSpectrum/man/DetermineIsomainPeaks.Rd
InterpretMSSpectrum/man/is.subformula.Rd
InterpretMSSpectrum/man/RestrictByTypicalLosses.Rd
InterpretMSSpectrum/man/GetGroupFactor.Rd
InterpretMSSpectrum/man/neutral_losses.Rd
InterpretMSSpectrum/man/InterpretMSSpectrum.Rd
InterpretMSSpectrum/man/GetIsotopeDistribution.Rd
InterpretMSSpectrum/man/test_spectrum.Rd